12-[4-(9-phenylcarbazol-3-yl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole

C57H35N5O — CID 163644610

IUPAC12-[4-(9-phenylcarbazol-3-yl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2ccc(-c3ccccc3-c3nc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)nc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)n3)cc2)cc1
InChIInChI=1S/C57H35N5O/c1-3-15-36(16-4-1)37-27-29-38(30-28-37)41-19-7-8-23-47(41)56-58-55(39-31-34-51-48(35-39)43-21-10-12-24-49(43)61(51)40-17-5-2-6-18-40)59-57(60-56)62-50-25-13-9-20-42(50)45-32-33-46-44-22-11-14-26-52(44)63-54(46)53(45)62/h1-35H
InChIKeyIHEQKMYXBHHYTN-UHFFFAOYSA-N
MW805.94 g/mol
LogP14.63
Rot. Bonds6

About 12-[4-(9-phenylcarbazol-3-yl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole

12-[4-(9-phenylcarbazol-3-yl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 163644610) has the molecular formula C57H35N5O and a molecular weight of 805.94 g/mol. Its IUPAC name is 12-[4-(9-phenylcarbazol-3-yl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-[4-(9-phenylcarbazol-3-yl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
PubChem CID163644610
Molecular FormulaC57H35N5O
Molecular Weight805.94 g/mol
Exact Mass805.28
IUPAC Name12-[4-(9-phenylcarbazol-3-yl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2ccc(-c3ccccc3-c3nc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)nc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)n3)cc2)cc1
InChIInChI=1S/C57H35N5O/c1-3-15-36(16-4-1)37-27-29-38(30-28-37)41-19-7-8-23-47(41)56-58-55(39-31-34-51-48(35-39)43-21-10-12-24-49(43)61(51)40-17-5-2-6-18-40)59-57(60-56)62-50-25-13-9-20-42(50)45-32-33-46-44-22-11-14-26-52(44)63-54(46)53(45)62/h1-35H
InChIKeyIHEQKMYXBHHYTN-UHFFFAOYSA-N
XLogP14.63
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.94
LogP ≤ 514.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(9-phenylcarbazol-3-yl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-[4-(9-phenylcarbazol-3-yl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole (CID 163644610) is 12-[4-(9-phenylcarbazol-3-yl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-[4-(9-phenylcarbazol-3-yl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-[4-(9-phenylcarbazol-3-yl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole is c1ccc(-c2ccc(-c3ccccc3-c3nc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)nc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)n3)cc2)cc1.
What is the InChIKey of 12-[4-(9-phenylcarbazol-3-yl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole?
The InChIKey is IHEQKMYXBHHYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5O/c1-3-15-36(16-4-1)37-27-29-38(30-28-37)41-19-7-8-23-47(41)56-58-55(39-31-34-51-48(35-39)43-21-10-12-24-49(43)61(51)40-17-5-2-6-18-40)59-57(60-56)62-50-25-13-9-20-42(50)45-32-33-46-44-22-11-14-26-52(44)63-54(46)53(45)62/h1-35H.
What are the key properties of 12-[4-(9-phenylcarbazol-3-yl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole?
12-[4-(9-phenylcarbazol-3-yl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 805.94 g/mol, XLogP of 14.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(9-phenylcarbazol-3-yl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 163644610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).